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Chemical ID: 5833787
Chemical ID:
5833787
Name [?]:
4-[2-(5-chloro-2-methyl-phenyl)aminothiazol-4-yl]benzene-1,2-diol
SMILES [?]:
Cc1ccc(cc1Nc2nc(cs2)c3ccc(c(c3)O)O)Cl
InChi [?]:
InChI=1/C16H13ClN2O2S/c1-9-2-4-11(17)7-12(9)18-16-19-13(8-22-16)10-3-5-14(20)15(21)6-10/h2-8,20-21H,1H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,3,15,4,16,19,6,12,2,14,5,7,11,17,18,9,22,8,10,21,20,13/rA:22nCCCCCCCNCNCCSCCCCCCOOCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;d11;s9s12;s11;s14;d15;s16;d17;d14s18;s18;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13ClN2O2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.42306 |
Area: | 519.346 |
Solvation: | -3.5606 |
Coulombic: | -50.8048 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 332.805 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 4.53 |
LogP (Chemaxon): | 5.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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